기본 정보
- CAS
209783-80-2- 표준 SMILES
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1- InChIKey
INVTYAOGFAGBOE-UHFFFAOYSA-N- 분자식
- C21H20N4O3
- 평균 분자량
- 376.4 g/mol
- 단동위원소 질량
- 376.1535405
개요
Entinostat is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an antineoplastic agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and an apoptosis inducer. It is a member of benzamides, a carbamate ester, a member of pyridines, a substituted aniline and a primary amino compound. It is functionally related to a 1,2-phenylenediamine.
이름 및 식별자
- 우선 이름
- Entinostat
- IUPAC
- pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
- 영어명
- Entinostat
- 분자식
- C21H20N4O3
- 분자량
- 376.41
이름 및 동의어
Entinostat209783-80-2ms-275SNDX-275MS 275MS-27-275SNDX 275MS 27-275entinostatumpyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate1ZNY4FKK9HBAY 86-5274
이름 더 보기
RivipanselCS-189MS 2275EntenotMS 275-27MS275D4-EntinostatMS275
N-(2-aminophenyl)-4-(N-(pyridin-3-ylmethoxycarbonyl)aminomethyl)benzamideNSC706995BAY86-5274Carbamic acid, N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl esterMS-275-27DTXSID0041068CHEBI:132082(pyridin-3-yl)methyl N-({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate
데이터베이스 식별자
- CAS
209783-80-2- PubChem CID
- 4261
- DTXSID
DTXSID0041068- ChEMBL
CHEMBL27759- ChEBI
CHEBI:132082- UNII
- 1ZNY4FKK9H
- EC Number
- 630-693-0
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 508
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.26
물리화학적 성질
- 녹는점
- 159 · 159-160 ºC
- 끓는 점
- 566.7 · 566.7±50.0 °C(Predicted)
- 밀도
- 1.315 · 1.315
- 저장 조건
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- 용해도
- 38 mg/mL, · DMSO: 38mg/mL, 가용성
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 11.32 · 11.32±0.46(Predicted)
- 색상
- 옅은 노랑
- 안정성
- 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO의 솔루션은 최대 1주일 동안 -20°에서 보관할 수 있습니다.
- InChI
- InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
- InChIKey
- INVTYAOGFAGBOE-UHFFFAOYSA-N
- SMILES
- C(OCC1=CC=CN=C1)(=O)NCC1=CC=C(C(NC2=CC=CC=C2N)=O)C=C1
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (98.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 74 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (98.6%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- HS 번호
- 29333990
- risk_code
- 36/37/38-62-48/25-25-61
- hazard_code
- Xi,T
- safety_code
- 26-36-45
- Hazard Classifications
- Acute Tox. 3 OralRepr. 1A
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
ATC Code
L - Antineoplastic and immunomodulating agents
QL - Antineoplastic and immunomodulating agents
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Compounds that inhibit HISTONE DEACETYLASES. This class of drugs may influence gene expression by increasing the level of acetylated HISTONES in specific CHROMATIN domains.
응용 분야
개요Entinostat (SNDX-275, MS-275) belongs to benzamide class HDACi and inhibits HDAC1 and 2, 3 and 9 and has low effect against HDAC4, 6, 7 and 8 (Khan et al. 2007). Entinostat is in phase II clinical trial for treatment of Hodgkin's lymphoma and advanced breast cancer (in combination with aromatase inhibitors) and metastatic lung cancer (in combination with erlotinib).
상·하류 제품 정보
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上海阿拉丁生化科技股份有限公司
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